A First Principles Study of Transport and Magnetic Properties of PrNiBi Compound

Ahmed Elhag; Abdullah Alharbi

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Research Article

2 (

); 31-50

A First Principles Study of Transport and Magnetic Properties of PrNiBi Compound

Ahmed Elhag, Abdullah Alharbi

Received: 2023-06-13, Published: 2023-09-02

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This is an open-access article distributed under the terms of the Creative Commons Attribution-Non Commercial-Share Alike 4.0 License, which allows others to remix, transform, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms.

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This article was originally published by Qassim University and was migrated to Scientific Scholar after the change of Publisher.

Abstract

We study the electronic structure and transport properties of the half-Heusler alloy PrNiBi using Density functional theory (DFT) based Full-Potential Linearized Augmented Plane Wave Method (FLAPW) within generalized gradient approximation (GGA) and generalized gradient approximation including Hubbard U-parameter (GGA + U) for the exchange correlation term of the effective Hamiltonian. Our results show that this alloy crystallizes in C1b structure with lattice parameter ( =6.6236Å) and maintains half metallic ferromagnetic character for a variable range of lattice parameter (6.40Å 6.80Å) for GGA and (6.69Å 6.76Å) for GGA+U calculation. Calculation of thermoelectric properties were carried out using semiclassical Boltzmann transport theory, in the framework of constant relaxation time approximation. It was found that the highest value of the figure of merit (ZT) correspond to carrier concentration of 2.06 per unit cell volume.